| ### [wbm-random-pbe52-equilibrium-2025.1.json.gz](wbm-random-pbe52-equilibrium-2025.1.json.gz) |
| - Relaxed structure, un-/corrected energy and un-/corrected formation energy per atom of random sampled structures in [WBM] downloaded in Jan 2025. |
| - Excludes deprecated structures, see [Materials Project Documentation] and [pymatgen#2968] for details. |
| - Corrects energy using MaterialsProject2020Compatibility. |
| - Uses PBE PAW datasets version 52. |
| - 972 materials. |
|
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| ### [mp-binary-pbe-elasticity-2025.1.json.gz](mp-binary-pbe-elasticity-2025.1.json.gz) |
| - Elastic moduli of binaries in [Materials Project] downloaded in Jan 2025. |
| - Excludes K > 500 and G > 500 structures as well as a few bad structures. |
| - 3953 materials. |
|
|
| ### [mp-pbe-elasticity-2025.3.json.gz](mp-pbe-elasticity-2025.3.json.gz) |
| - All available elastic moduli in [Materials Project] downloaded in Mar 2025. |
| - Excludes K <= 0, K > 500 and G <= 0, G > 500 structures. |
| - Excludes H2, N2, O2, F2, Cl2, He, Xe, Ne, Kr, Ar |
| - Excludes materials with density < 0.5 (less dense than Li, the least density solid element) |
| - 12122 materials. |
|
|
| ### [alexandria-binary-pbe-phonon-2025.1.json.gz](alexandria-binary-pbe-phonon-2025.1.json.gz) |
| - Heat capacity at 300 K of binaries in [Alexandria Materials Database] downloaded in Jan 2025. |
| - Excludes deprecated structures. |
| - 1170 materials. |
|
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| ### [alexandria-pbe-phonon-2025.3.json.gz](alexandria-pbe-phonon-2025.3.json.gz) |
| - All available heat capacity at 300 K in [Alexandria Materials Database] downloaded in Mar 2025. |
| - Excludes deprecated structures. |
| - 9865 materials. |
|
|
| ### [wbm-high-energy-states.json.gz](wbm-high-energy-states.json.gz) |
| - All available forces in [WBM high energy states] downloaded in Jan 2025. |
| - Uses PBE PAW datasets version 52. |
| - 972 materials, 9308 structures. |
|
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| ### [mvl-batt-sub-pbe-diffusion-2025.5.json.gz](mvl-batt-sub-pbe-diffusion-2025.5.json.gz) |
| - Mean square displacement, diffusion coefficient and ionic conductivity at various temperatures of well-known battery materials studied by [Materials Virtual Lab] over the past decade, collated in May 2025. |
| - Li3ClO, Li10Ge(PS6)2, Li3PS4, Li6PS5Cl, Li3YBr6, Li3YCl6, Na2ZrCl6, Na3PS4, Na3Zr2Si2PO12, Na5YZrCl12. |
| - 101 calculations. |
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| [WBM]: https://figshare.com/articles/dataset/Matbench_Discovery_v1_0_0/22715158 |
| [Materials Project]: http://materialsproject.org |
| [Alexandria Materials Database]: https://alexandria.icams.rub.de |
| [WBM high energy states]: https://figshare.com/articles/dataset/WBM_high_energy_states/27307776?file=50005317 |
| [Materials Virtual Lab]: http://www.mavrl.org |
| [Materials Project Documentation]: https://docs.materialsproject.org/methodology/materials-methodology/calculation-details/gga+u-calculations/pseudopotentials |
| [pymatgen#2968]: https://github.com/materialsproject/pymatgen/issues/2968 |
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